
 CHEMBL25373

 33 34  0  0  0  0  0  0  0  0999 V2000
    5.4425    4.6177   -1.9400 C   0  0  0  0  0
    5.4184    3.1871   -1.4971 C   0  0  0  0  0
    4.5920    2.7090   -0.7342 O   0  0  0  0  0
    6.4580    2.5050   -2.0491 O   0  0  0  0  0
    6.5376    1.1025   -1.7235 C   0  0  0  0  0
    7.0546    0.8637   -0.3058 C   0  0  0  0  0
    8.4169    1.3338   -0.1318 N   0  0  0  0  0
    8.7672    2.5926    0.2874 C   0  0  0  0  0
   10.0741    2.7414    0.3457 N   0  0  0  0  0
   10.5683    1.5302   -0.0267 C   0  0  0  0  0
    9.5789    0.6407   -0.3218 C   0  0  0  0  0
    9.8401   -0.6965   -0.7304 C   0  0  0  0  0
    8.9492   -1.4935   -1.0090 O   0  0  0  0  0
   11.2064   -0.9982   -0.7764 N   0  0  0  0  0
   12.2540   -0.1114   -0.4544 C   0  0  0  0  0
   13.4333   -0.4750   -0.4823 O   0  0  0  0  0
   11.8977    1.1904   -0.1005 N   0  0  0  0  0
   12.9152    2.1764    0.2163 C   0  0  0  0  0
   11.5648   -2.3603   -1.1230 C   0  0  0  0  0
    5.2775    4.6744   -3.0186 H   0  0  0  0  0
    6.3991    5.0738   -1.6719 H   0  0  0  0  0
    4.6444    5.1676   -1.4327 H   0  0  0  0  0
    7.2104    0.6484   -2.4592 H   0  0  0  0  0
    5.5535    0.6391   -1.8614 H   0  0  0  0  0
    7.0281   -0.2018   -0.0597 H   0  0  0  0  0
    6.4451    1.3835    0.4407 H   0  0  0  0  0
    8.0356    3.3531    0.5300 H   0  0  0  0  0
   13.9246    1.7761    0.0920 H   0  0  0  0  0
   12.7904    2.4985    1.2548 H   0  0  0  0  0
   12.7980    3.0364   -0.4511 H   0  0  0  0  0
   12.5832   -2.4271   -1.5156 H   0  0  0  0  0
   10.8760   -2.7644   -1.8709 H   0  0  0  0  0
   11.4943   -2.9709   -0.2168 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 10 17  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 28  1  0  0  0
 18 29  1  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL25373

>  <PubChem CID>
44459944

>  <Formula>
C11H14N4O4

>  <Molecular Weight>
266.257000

>  <IUPAC Name>
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl acetate

>  <XlogP>
-0.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C

>  <Isomeric SMILES>
CC(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C

>  <InChI Std. ID>
InChI=1S/C11H14N4O4/c1-7(16)19-5-4-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6H,4-5H2,1-3H3

>  <InChI Key>
CQKZJBMFMGGBHJ-UHFFFAOYSA-N

